Dr. Paluch addresses COVID-19 through research article

In April, Dr. Andrew Paluch published a research article titled Repurposing approved drugs as inhibitors of SARS-CoV-2S-protein from molecular modeling and virtual screening . Dr. Andrew Paluch 

When the Ohio Supercomputing Center (OSC) sent out a call for COVID related research opportunities, Dr. Paluch took advantage of the specially allocated resources and got to work. 

The article, a collaborative effort between Dr. Paluch and three of his colleagues in Brazil, focuses on taking a database of over nine thousand approved drugs and computing the binding affinity between the drug and the S-protein from SARS-CoV-2 (the coronavirus that causes the disease COVID-19). 

The drug candidates were then based on how strongly they bound to the S-protein target, and the team was then able to rank them for potential SARS-CoV-2 inhibition. 

What started with a very basic binding study has now turned into more rigorous research. This includes looking at the actual structure of the protein with and without the bounded molecules, doing calculations where they allow the protein to go from rigid to relaxed and computing other physical properties for the candidates like aqueous solubilities. 

To learn more about the timely and groundbreaking work the team is doing, read their article, "Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening".

By Jenna Calderón, CEC Reporter